#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tum n LYS 2 N 0.00 0.00 -3.92 3.17 -0.00 -1.23 -5.07 118.16 111.11 1tum n LYS 2 Ca 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.21 1tum n LYS 2 Cb 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 35.03 34.93 1tum n LYS 2 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 1tum s LYS 3 N -0.56 0.54 0.07 -1.58 2.20 -1.26 -2.65 119.74 116.50 1tum s LYS 3 Ca 0.00 -0.66 -0.19 0.00 -0.36 0.00 0.00 55.97 54.77 1tum s LYS 3 Cb 0.00 0.21 0.04 0.00 -1.51 0.00 0.00 37.83 36.57 1tum s LYS 3 CO 0.00 -0.13 0.44 -0.48 -0.36 0.00 0.00 175.35 174.82 1tum s LEU 4 N -1.89 0.28 0.40 5.43 -0.00 -0.76 -5.00 118.68 117.15 1tum s LEU 4 Ca -0.08 -0.04 0.04 0.00 -0.00 0.00 0.00 54.13 54.05 1tum s LEU 4 Cb -0.03 1.86 -0.05 0.00 -0.00 0.00 0.00 46.19 47.97 1tum s LEU 4 CO -0.03 -0.73 0.05 -1.10 -0.00 0.00 0.00 176.35 174.55 1tum s GLN 5 N -2.80 1.90 -0.18 1.48 1.11 -1.26 -1.12 119.66 118.78 1tum s GLN 5 Ca -0.03 -2.13 -0.04 0.00 0.01 0.00 0.00 55.36 53.18 1tum s GLN 5 Cb -0.00 -1.13 0.06 0.00 -1.01 0.00 0.00 33.01 30.93 1tum s GLN 5 CO -0.05 -0.26 0.05 0.42 0.01 0.00 0.00 175.29 175.47 1tum s ILE 6 N -3.05 0.31 -1.47 1.08 -1.09 0.22 -3.35 121.20 113.85 1tum s ILE 6 Ca 0.27 -0.41 -0.09 0.00 -2.23 0.00 0.00 60.65 58.18 1tum s ILE 6 Cb 0.06 -0.87 0.03 0.00 -1.58 0.00 0.00 42.46 40.10 1tum s ILE 6 CO 0.13 -0.23 2.57 0.00 -1.23 0.00 0.00 174.94 176.18 1tum n ALA 7 N 5.13 6.86 -0.00 9.38 0.00 -1.26 0.21 120.51 140.82 1tum n ALA 7 Ca -0.08 -3.85 0.00 0.00 0.00 0.00 0.00 53.44 49.51 1tum n ALA 7 Cb 0.48 -3.14 0.00 0.00 0.00 0.00 0.00 19.45 16.79 1tum n ALA 7 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 1tum n VAL 8 N 3.06 0.00 -2.85 0.00 3.14 -1.02 -4.35 118.33 116.32 1tum n VAL 8 Ca 0.66 0.59 -0.08 0.00 -2.96 0.00 0.00 64.34 62.55 1tum n VAL 8 Cb 0.27 -1.59 0.01 0.00 -1.06 0.00 0.00 33.84 31.47 1tum n VAL 8 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1tum n GLY 9 N 1.74 -1.55 3.17 7.55 0.00 -0.74 -4.52 105.19 110.84 1tum n GLY 9 Ca 0.00 1.20 -0.32 0.00 0.00 0.00 0.00 46.02 46.90 1tum n GLY 9 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1tum n ILE 10 N -0.22 0.00 -3.59 -0.61 5.41 -1.23 -4.45 119.36 114.67 1tum n ILE 10 Ca 0.11 -0.19 -0.29 0.00 1.00 0.00 0.00 62.75 63.38 1tum n ILE 10 Cb 0.42 -0.42 -0.15 0.00 -0.71 0.00 0.00 39.64 38.78 1tum n ILE 10 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 176.55 176.82 1tum s ILE 11 N -2.15 0.21 0.71 1.39 -4.36 -1.26 -1.79 121.20 113.94 1tum s ILE 11 Ca 0.48 -0.96 -0.12 0.00 -0.26 0.00 0.00 60.65 59.79 1tum s ILE 11 Cb -0.05 -1.18 0.17 0.00 1.25 0.00 0.00 42.46 42.65 1tum s ILE 11 CO 0.62 -0.72 0.84 0.54 0.24 0.00 0.00 174.94 176.46 1tum n ARG 12 N 5.11 -1.38 0.20 0.37 1.74 -1.13 -0.87 116.66 120.72 1tum n ARG 12 Ca -0.05 -1.31 0.00 0.00 -0.77 0.00 0.00 57.85 55.73 1tum n ARG 12 Cb 0.42 -0.97 0.00 0.00 -1.02 0.00 0.00 32.46 30.89 1tum n ARG 12 CO 0.00 0.00 0.00 -1.71 -1.52 0.00 0.00 177.63 174.40 1tum n ASN 13 N -3.79 -3.33 -0.05 0.55 5.15 -0.19 -4.47 115.26 109.13 1tum n ASN 13 Ca 0.11 0.77 -0.09 0.00 -0.60 0.00 0.00 54.58 54.77 1tum n ASN 13 Cb 0.39 3.16 -0.15 0.00 -0.53 0.00 0.00 39.78 42.65 1tum n ASN 13 CO 0.00 0.00 0.00 1.21 1.40 0.00 0.00 177.26 179.87 1tum n GLU 14 N -3.36 0.65 0.00 1.20 2.13 -1.26 -4.78 120.64 115.23 1tum n GLU 14 Ca 0.00 0.20 0.00 0.00 0.66 0.00 0.00 57.16 58.02 1tum n GLU 14 Cb 0.00 -1.71 0.00 0.00 0.27 0.00 0.00 31.44 30.00 1tum n GLU 14 CO 0.00 0.00 0.00 -1.71 -0.41 0.00 0.00 177.13 175.01 1tum n ASN 15 N -2.96 0.00 -1.86 4.31 2.85 -1.26 -4.90 115.26 111.45 1tum n ASN 15 Ca -0.22 0.00 -0.04 0.00 -0.11 0.00 0.00 54.58 54.21 1tum n ASN 15 Cb 1.09 0.17 0.03 0.00 1.24 0.00 0.00 39.78 42.30 1tum n ASN 15 CO 0.00 0.00 0.00 -3.20 -2.11 0.00 0.00 177.26 171.95 1tum n ASN 16 N -1.82 -1.02 -4.57 1.20 5.15 -1.26 -4.68 115.26 108.26 1tum n ASN 16 Ca 0.00 -2.10 -0.40 0.00 -0.60 0.00 0.00 54.58 51.47 1tum n ASN 16 Cb 0.00 0.42 -0.02 0.00 -0.53 0.00 0.00 39.78 39.65 1tum n ASN 16 CO 0.00 0.00 0.00 -1.61 1.40 0.00 0.00 177.26 177.05 1tum s GLU 17 N -0.10 3.68 0.29 1.20 2.02 -1.24 -4.28 118.70 120.27 1tum s GLU 17 Ca 0.07 -1.57 -0.28 0.00 0.02 0.00 0.00 54.97 53.21 1tum s GLU 17 Cb 0.24 -5.44 -0.09 0.00 0.10 0.00 0.00 34.13 28.93 1tum s GLU 17 CO -0.07 -2.43 0.94 0.96 0.02 0.00 0.00 175.26 174.68 1tum s ILE 18 N 5.27 4.16 -0.01 -1.63 -4.36 -1.21 -1.02 121.20 122.41 1tum s ILE 18 Ca 0.53 1.93 -0.02 0.00 -0.26 0.00 0.00 60.65 62.83 1tum s ILE 18 Cb 0.02 -4.14 -0.07 0.00 1.25 0.00 0.00 42.46 39.51 1tum s ILE 18 CO 0.02 0.29 2.47 0.33 0.24 0.00 0.00 174.94 178.29 1tum n PHE 19 N 0.95 0.03 -2.46 1.37 7.35 -0.04 0.94 117.46 125.60 1tum n PHE 19 Ca 0.00 -1.16 -0.31 0.00 -0.76 0.00 0.00 57.45 55.22 1tum n PHE 19 Cb 0.49 -0.82 -0.03 0.00 0.35 0.00 0.00 39.48 39.47 1tum n PHE 19 CO 0.00 0.00 0.00 -1.50 -0.76 0.00 0.00 176.76 174.50 1tum s ILE 20 N 0.24 4.65 -0.66 -2.13 1.10 -1.03 -1.95 121.20 121.42 1tum s ILE 20 Ca 0.20 0.95 -0.26 0.00 -0.51 0.00 0.00 60.65 61.03 1tum s ILE 20 Cb 0.10 -3.75 -0.06 0.00 0.15 0.00 0.00 42.46 38.89 1tum s ILE 20 CO -0.00 -0.72 2.15 0.28 -2.11 0.00 0.00 174.94 174.55 1tum s THR 21 N -2.64 3.19 -0.92 4.00 -1.32 -1.26 -0.80 115.64 115.89 1tum s THR 21 Ca 0.56 -0.00 -0.14 0.00 -1.21 0.00 0.00 61.69 60.90 1tum s THR 21 Cb -0.10 -3.48 0.22 0.00 -1.51 0.00 0.00 72.50 67.62 1tum s THR 21 CO 0.35 -0.46 0.92 -0.60 -2.21 0.00 0.00 174.62 172.62 1tum s ARG 22 N 7.77 3.76 -0.21 7.08 6.06 -1.26 -4.21 118.95 137.94 1tum s ARG 22 Ca 0.82 -2.55 -0.19 0.00 -2.50 0.00 0.00 55.73 51.32 1tum s ARG 22 Cb -0.13 -4.55 0.03 0.00 0.06 0.00 0.00 34.95 30.36 1tum s ARG 22 CO 0.16 -1.36 0.31 2.89 -2.50 0.00 0.00 175.30 174.80 1tum n ARG 23 N 4.10 -0.99 -0.31 5.12 1.85 -1.24 -4.73 116.66 120.46 1tum n ARG 23 Ca 0.18 0.95 0.01 0.00 -1.00 0.00 0.00 57.85 57.99 1tum n ARG 23 Cb 0.45 -1.29 0.07 0.00 -1.05 0.00 0.00 32.46 30.65 1tum n ARG 23 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1tum h ALA 24 N 2.39 0.36 -3.00 2.89 0.00 -1.95 -3.39 119.26 116.56 1tum h ALA 24 Ca -0.27 0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1tum h ALA 24 Cb 1.04 0.77 0.00 0.00 0.00 0.00 0.00 17.79 19.60 1tum h ALA 24 CO 0.11 -0.50 0.00 0.00 0.00 0.00 0.00 179.25 178.85 1tum n ALA 25 N -3.39 0.00 0.01 0.00 0.00 -1.26 -4.96 120.51 110.91 1tum n ALA 25 Ca 0.11 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.37 1tum n ALA 25 Cb 0.41 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.75 1tum n ALA 25 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.50 177.88 1tum h ASP 26 N -0.01 0.58 -4.45 0.00 3.04 -1.96 -3.50 116.42 110.12 1tum h ASP 26 Ca 0.00 -0.77 0.00 0.00 -3.24 0.00 0.00 57.03 53.02 1tum h ASP 26 Cb 0.00 -0.18 0.00 0.00 -1.04 0.00 0.00 39.33 38.11 1tum h ASP 26 CO 0.00 1.28 -0.64 0.00 -2.04 0.00 0.00 179.24 177.84 1tum n ALA 27 N -2.60 -1.64 1.31 4.15 0.00 -1.26 -4.77 120.51 115.70 1tum n ALA 27 Ca -0.11 0.32 0.14 0.00 0.00 0.00 0.00 53.44 53.80 1tum n ALA 27 Cb 0.71 -1.14 0.71 0.00 0.00 0.00 0.00 19.45 19.73 1tum n ALA 27 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1tum n HIS 28 N 1.90 0.00 0.00 0.00 8.25 -1.26 -4.67 115.22 119.45 1tum n HIS 28 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 1tum n HIS 28 Cb 0.00 -0.31 0.00 0.00 1.12 0.00 0.00 29.99 30.80 1tum n HIS 28 CO 0.00 0.00 0.00 -1.33 0.64 0.00 0.00 176.34 175.65 1tum n MET 29 N -1.31 0.00 0.00 -0.41 2.81 -1.26 -5.07 117.12 111.88 1tum n MET 29 Ca 0.13 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.02 1tum n MET 29 Cb 0.24 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.75 1tum n MET 29 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 1tum n ALA 30 N -3.00 0.00 1.47 3.04 0.00 -1.26 -4.98 120.51 115.78 1tum n ALA 30 Ca 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 1tum n ALA 30 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.48 1tum n ALA 30 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1tum n ASN 31 N 0.00 0.73 -3.21 0.00 6.94 -1.25 -4.43 115.26 114.04 1tum n ASN 31 Ca 0.00 -2.03 -0.37 0.00 -0.02 0.00 0.00 54.58 52.17 1tum n ASN 31 Cb 0.00 -0.20 -0.04 0.00 -2.36 0.00 0.00 39.78 37.19 1tum n ASN 31 CO 0.00 0.00 0.00 1.17 -1.03 0.00 0.00 177.26 177.40 1tum n LYS 32 N -0.18 3.65 -3.66 -3.83 0.00 -1.20 -3.74 118.16 109.20 1tum n LYS 32 Ca 0.03 -2.25 -0.29 0.00 0.00 0.00 0.00 58.31 55.80 1tum n LYS 32 Cb 0.15 -2.70 -0.12 0.00 0.00 0.00 0.00 35.03 32.36 1tum n LYS 32 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1tum s LEU 33 N -0.16 2.75 0.00 3.14 1.43 -0.98 -3.66 118.68 121.20 1tum s LEU 33 Ca 0.68 -2.97 0.00 0.00 -1.03 0.00 0.00 54.13 50.80 1tum s LEU 33 Cb 0.20 -0.99 0.00 0.00 0.03 0.00 0.00 46.19 45.43 1tum s LEU 33 CO -0.06 -0.21 0.00 1.21 0.23 0.00 0.00 176.35 177.52 1tum n GLU 34 N 3.06 0.00 -3.71 1.70 2.13 -1.26 -4.20 120.64 118.37 1tum n GLU 34 Ca 0.16 0.00 -0.12 0.00 0.66 0.00 0.00 57.16 57.87 1tum n GLU 34 Cb 0.38 0.00 -0.10 0.00 0.27 0.00 0.00 31.44 31.99 1tum n GLU 34 CO 0.00 0.00 0.00 -0.59 -0.41 0.00 0.00 177.13 176.13 1tum s PHE 35 N 2.43 -0.55 -0.73 4.31 -0.12 -1.26 -4.86 117.98 117.20 1tum s PHE 35 Ca 0.00 1.25 -0.26 0.00 -0.05 0.00 0.00 56.93 57.87 1tum s PHE 35 Cb 0.00 0.23 -0.10 0.00 -0.63 0.00 0.00 43.02 42.52 1tum s PHE 35 CO 0.00 -0.29 2.31 -1.25 -0.05 0.00 0.00 175.22 175.94 1tum s PRO 36 N 0.87 1.90 0.00 1.99 0.04 -1.26 -4.85 135.00 133.69 1tum s PRO 36 Ca -0.05 0.60 0.00 0.00 0.04 0.00 0.00 61.00 61.59 1tum s PRO 36 Cb -0.06 -4.76 0.00 0.00 0.04 0.00 0.00 34.50 29.73 1tum s PRO 36 CO -0.07 -3.94 0.00 0.41 0.04 0.00 0.00 177.00 173.44 1tum n GLY 37 N 6.57 -2.32 0.00 0.56 0.00 -1.26 -3.89 105.19 104.85 1tum n GLY 37 Ca 0.42 -0.77 0.00 0.00 0.00 0.00 0.00 46.02 45.67 1tum n GLY 37 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1tum n GLY 38 N 0.00 0.28 2.40 -0.02 0.00 -1.26 -4.01 105.19 102.58 1tum n GLY 38 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.99 1tum n GLY 38 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1tum n LYS 39 N 0.00 -3.45 -2.74 1.61 3.00 -1.26 -4.69 118.16 110.62 1tum n LYS 39 Ca 0.00 2.73 -0.41 0.00 -0.00 0.00 0.00 58.31 60.63 1tum n LYS 39 Cb 0.00 -4.36 -0.04 0.00 0.00 0.00 0.00 35.03 30.63 1tum n LYS 39 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 177.40 175.90 1tum s ILE 40 N -0.77 4.63 0.00 3.15 -1.16 -1.21 -4.59 121.20 121.26 1tum s ILE 40 Ca -0.17 2.03 0.00 0.00 -0.51 0.00 0.00 60.65 62.01 1tum s ILE 40 Cb 0.01 -4.31 0.00 0.00 0.61 0.00 0.00 42.46 38.78 1tum s ILE 40 CO 0.64 0.27 0.00 -1.84 -2.81 0.00 0.00 174.94 171.20 1tum n GLU 41 N 3.13 0.00 -0.55 3.50 0.28 -1.26 -4.49 120.64 121.25 1tum n GLU 41 Ca 0.03 0.00 -0.29 0.00 -0.16 0.00 0.00 57.16 56.74 1tum n GLU 41 Cb 0.50 0.00 0.23 0.00 1.43 0.00 0.00 31.44 33.59 1tum n GLU 41 CO 0.00 0.00 0.00 -1.33 -0.16 0.00 0.00 177.13 175.64 1tum n MET 42 N -0.45 -1.84 0.00 3.44 2.81 -1.26 -4.55 117.12 115.27 1tum n MET 42 Ca 0.00 -0.50 0.00 0.00 -1.81 0.00 0.00 57.70 55.39 1tum n MET 42 Cb 0.00 -2.18 0.00 0.00 -0.71 0.00 0.00 33.22 30.33 1tum n MET 42 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1tum n GLY 43 N 0.91 3.29 0.60 3.03 0.00 -1.26 -3.95 105.19 107.81 1tum n GLY 43 Ca 0.05 0.07 -0.02 0.00 0.00 0.00 0.00 46.02 46.12 1tum n GLY 43 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1tum n GLU 44 N 14.00 0.00 -3.68 1.61 0.00 -1.26 -5.00 120.64 126.31 1tum n GLU 44 Ca 0.00 -0.35 -0.14 0.00 0.00 0.00 0.00 57.16 56.67 1tum n GLU 44 Cb 0.00 0.33 -0.08 0.00 0.00 0.00 0.00 31.44 31.69 1tum n GLU 44 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.13 178.12 1tum s THR 45 N 0.00 0.00 0.51 3.84 2.01 -1.26 -5.00 115.64 115.74 1tum s THR 45 Ca 0.00 -0.03 0.11 0.00 0.31 0.00 0.00 61.69 62.07 1tum s THR 45 Cb 0.00 -0.78 0.11 0.00 0.01 0.00 0.00 72.50 71.84 1tum s THR 45 CO 0.00 -0.02 1.27 -0.65 -0.69 0.00 0.00 174.62 174.53 1tum h PRO 46 N 4.96 0.00 0.00 4.92 0.11 -1.96 0.42 132.00 140.45 1tum h PRO 46 Ca -0.28 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1tum h PRO 46 Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1tum h PRO 46 CO 0.20 0.00 0.00 0.39 -0.21 0.00 0.00 178.00 178.38 1tum n GLU 47 N -2.43 0.00 -0.31 1.05 1.02 -1.26 -1.43 120.64 117.28 1tum n GLU 47 Ca -0.01 0.00 0.29 0.00 -0.02 0.00 0.00 57.16 57.43 1tum n GLU 47 Cb 0.68 -0.53 0.64 0.00 -0.02 0.00 0.00 31.44 32.21 1tum n GLU 47 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 1tum h GLN 48 N 0.00 0.16 0.52 3.49 4.20 -1.84 0.39 115.11 122.04 1tum h GLN 48 Ca 0.00 -0.01 -0.03 0.00 0.06 0.00 0.00 58.65 58.67 1tum h GLN 48 Cb 0.00 -0.04 0.01 0.00 0.30 0.00 0.00 27.48 27.75 1tum h GLN 48 CO 0.00 0.11 -0.25 0.00 -0.67 0.00 0.00 178.83 178.02 1tum h ALA 49 N 1.52 -0.90 -0.21 3.87 0.00 -1.04 -0.19 119.26 122.32 1tum h ALA 49 Ca 0.57 -0.15 -0.10 0.00 0.00 0.00 0.00 54.91 55.23 1tum h ALA 49 Cb 1.90 0.27 -0.00 0.00 0.00 0.00 0.00 17.79 19.96 1tum h ALA 49 CO -0.14 -0.85 -0.25 -0.24 0.00 0.00 0.00 179.25 177.77 1tum h VAL 50 N -0.91 1.33 -0.67 0.00 3.04 -0.46 -0.56 116.25 118.01 1tum h VAL 50 Ca -0.07 -1.44 0.02 0.00 -1.01 0.00 0.00 66.70 64.20 1tum h VAL 50 Cb 0.54 1.78 -0.04 0.00 -2.01 0.00 0.00 31.29 31.56 1tum h VAL 50 CO 0.12 0.44 0.43 1.62 -1.01 0.00 0.00 177.57 179.17 1tum h VAL 51 N 0.21 1.13 -0.03 1.51 3.04 -0.36 0.41 116.25 122.17 1tum h VAL 51 Ca 0.03 -0.30 -0.04 0.00 -1.01 0.00 0.00 66.70 65.38 1tum h VAL 51 Cb 0.81 0.19 0.00 0.00 -2.01 0.00 0.00 31.29 30.29 1tum h VAL 51 CO 0.06 0.16 -0.14 0.03 -1.01 0.00 0.00 177.57 176.66 1tum h ARG 52 N 0.87 0.14 0.00 4.17 2.47 -1.02 -1.74 114.38 119.27 1tum h ARG 52 Ca 0.26 -0.12 0.00 0.00 -1.26 0.00 0.00 59.98 58.86 1tum h ARG 52 Cb -0.05 0.03 0.00 0.00 -1.65 0.00 0.00 29.97 28.30 1tum h ARG 52 CO -0.08 0.79 0.00 0.93 0.56 0.00 0.00 179.97 182.17 1tum h GLU 53 N -0.46 0.00 0.03 0.04 4.39 -0.91 -1.15 114.58 116.52 1tum h GLU 53 Ca -0.01 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.69 1tum h GLU 53 Cb 0.81 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.46 1tum h GLU 53 CO 0.03 0.00 -0.01 -0.07 -1.16 0.00 0.00 179.01 177.80 1tum h LEU 54 N 0.00 -0.03 -0.03 1.33 -0.00 0.17 -3.17 115.31 113.58 1tum h LEU 54 Ca 0.00 0.00 0.04 0.00 -0.00 0.00 0.00 57.88 57.92 1tum h LEU 54 Cb 0.00 0.01 -0.05 0.00 -0.00 0.00 0.00 40.66 40.62 1tum h LEU 54 CO 0.00 0.20 -0.33 0.06 -0.00 0.00 0.00 178.44 178.36 1tum h GLN 55 N -0.47 -0.45 -1.47 1.13 3.07 -1.08 0.16 115.11 115.99 1tum h GLN 55 Ca -0.00 0.03 0.44 0.00 0.09 0.00 0.00 58.65 59.21 1tum h GLN 55 Cb 0.03 0.10 -0.09 0.00 0.08 0.00 0.00 27.48 27.60 1tum h GLN 55 CO 0.01 -0.30 1.02 1.05 0.09 0.00 0.00 178.83 180.69 1tum h GLU 56 N -0.47 0.06 0.00 0.06 -0.00 -1.39 -2.97 114.58 109.87 1tum h GLU 56 Ca 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.42 1tum h GLU 56 Cb 0.57 -0.01 0.00 0.00 -0.00 0.00 0.00 28.75 29.31 1tum h GLU 56 CO -0.29 0.04 0.00 0.39 -0.00 0.00 0.00 179.01 179.15 1tum n GLU 57 N -4.34 0.00 0.00 1.06 1.02 0.54 -4.87 120.64 114.06 1tum n GLU 57 Ca 0.36 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.50 1tum n GLU 57 Cb 1.53 -0.09 0.00 0.00 -0.02 0.00 0.00 31.44 32.86 1tum n GLU 57 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1tum n VAL 58 N 0.00 0.00 0.00 2.62 0.31 -1.02 -5.05 118.33 115.19 1tum n VAL 58 Ca 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 64.34 64.42 1tum n VAL 58 Cb 0.00 -0.28 0.00 0.00 -0.91 0.00 0.00 33.84 32.65 1tum n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 59 N 2.41 0.34 0.00 2.92 0.00 -1.13 -4.95 105.19 104.78 1tum n GLY 59 Ca 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 46.02 45.65 1tum n GLY 59 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1tum n ILE 60 N 0.00 0.00 0.07 -0.61 -6.64 -1.26 -5.05 119.36 105.87 1tum n ILE 60 Ca 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 62.75 60.98 1tum n ILE 60 Cb 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 39.64 38.20 1tum n ILE 60 CO 0.00 0.00 0.00 0.41 -1.77 0.00 0.00 176.55 175.19 1tum n THR 61 N 0.00 0.00 -0.08 7.28 -1.04 -1.26 -4.98 114.28 114.21 1tum n THR 61 Ca 0.00 0.00 -0.04 0.00 -2.04 0.00 0.00 64.05 61.97 1tum n THR 61 Cb 0.00 -0.00 -0.03 0.00 -1.82 0.00 0.00 70.33 68.48 1tum n THR 61 CO 0.00 0.00 0.00 -0.65 -0.64 0.00 0.00 175.07 173.78 1tum h PRO 62 N 0.00 -0.06 -2.48 -2.82 0.11 -1.91 -3.43 132.00 121.42 1tum h PRO 62 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.11 1tum h PRO 62 Cb 0.00 0.01 0.00 0.00 0.11 0.00 0.00 31.00 31.12 1tum h PRO 62 CO 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 178.00 177.75 1tum n GLN 63 N -3.56 -1.63 0.00 1.05 10.64 -0.57 -4.33 117.38 119.00 1tum n GLN 63 Ca -0.00 0.00 0.00 0.00 -1.83 0.00 0.00 57.00 55.17 1tum n GLN 63 Cb 0.09 -2.12 0.00 0.00 -0.86 0.00 0.00 30.24 27.35 1tum n GLN 63 CO 0.00 0.00 0.00 1.58 -1.83 0.00 0.00 177.06 176.81 1tum n HIS 64 N -1.04 0.00 -2.57 2.61 -0.00 -1.24 -4.46 115.22 108.52 1tum n HIS 64 Ca 0.00 0.00 -0.36 0.00 0.46 0.00 0.00 57.72 57.82 1tum n HIS 64 Cb 0.19 0.00 -0.04 0.00 -0.12 0.00 0.00 29.99 30.01 1tum n HIS 64 CO 0.00 0.00 0.00 -0.59 0.46 0.00 0.00 176.34 176.21 1tum s PHE 65 N 0.00 3.24 0.01 1.57 -0.12 -1.26 -2.70 117.98 118.71 1tum s PHE 65 Ca 0.00 1.63 -0.13 0.00 -0.05 0.00 0.00 56.93 58.39 1tum s PHE 65 Cb 0.00 -3.09 0.02 0.00 -0.63 0.00 0.00 43.02 39.32 1tum s PHE 65 CO 0.00 -0.59 0.27 -1.12 -0.05 0.00 0.00 175.22 173.73 1tum s SER 66 N -1.69 -0.12 -0.03 1.98 0.01 0.63 -4.90 113.70 109.59 1tum s SER 66 Ca 0.60 -0.06 -0.00 0.00 1.31 0.00 0.00 55.95 57.79 1tum s SER 66 Cb -0.20 0.30 -0.00 0.00 0.21 0.00 0.00 66.02 66.33 1tum s SER 66 CO 0.25 -0.48 -0.00 0.25 0.41 0.00 0.00 173.24 173.67 1tum h LEU 67 N 3.75 0.00 0.00 2.44 6.46 -1.79 2.50 115.31 128.68 1tum h LEU 67 Ca -0.30 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.46 1tum h LEU 67 Cb 1.18 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 41.11 1tum h LEU 67 CO 0.42 0.15 0.00 0.33 -0.62 0.00 0.00 178.44 178.73 1tum n PHE 68 N -2.85 0.00 0.00 1.25 7.35 -1.26 -2.99 117.46 118.96 1tum n PHE 68 Ca -0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 1tum n PHE 68 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 1tum n PHE 68 CO 0.00 0.00 0.00 0.39 -0.76 0.00 0.00 176.76 176.39 1tum n GLU 69 N 0.00 0.00 -4.56 -4.13 -0.58 -1.26 -5.12 120.64 104.99 1tum n GLU 69 Ca 0.00 0.00 -0.26 0.00 -0.42 0.00 0.00 57.16 56.48 1tum n GLU 69 Cb 0.00 0.00 -0.10 0.00 -0.57 0.00 0.00 31.44 30.77 1tum n GLU 69 CO 0.00 0.00 0.00 -1.59 -0.48 0.00 0.00 177.13 175.06 1tum s LYS 70 N -1.32 1.88 0.48 3.49 -2.85 -1.26 -4.15 119.74 116.00 1tum s LYS 70 Ca 0.00 -2.09 0.02 0.00 -1.00 0.00 0.00 55.97 52.90 1tum s LYS 70 Cb 0.00 -1.19 -0.03 0.00 -2.06 0.00 0.00 37.83 34.56 1tum s LYS 70 CO 0.00 -0.21 0.02 -0.48 0.10 0.00 0.00 175.35 174.78 1tum s LEU 71 N -3.64 2.36 -0.43 2.77 0.05 -1.26 -4.88 118.68 113.66 1tum s LEU 71 Ca 0.29 -1.60 0.05 0.00 0.05 0.00 0.00 54.13 52.93 1tum s LEU 71 Cb 0.07 -0.69 0.17 0.00 -2.05 0.00 0.00 46.19 43.69 1tum s LEU 71 CO 0.14 -0.79 0.53 -0.70 -0.55 0.00 0.00 176.35 174.98 1tum s GLU 72 N -3.83 0.84 0.40 1.48 2.12 -1.26 -2.90 118.70 115.55 1tum s GLU 72 Ca 0.13 -0.97 -0.22 0.00 0.36 0.00 0.00 54.97 54.27 1tum s GLU 72 Cb 0.03 -0.45 -0.11 0.00 0.26 0.00 0.00 34.13 33.86 1tum s GLU 72 CO 0.07 -1.26 0.95 -0.47 -0.54 0.00 0.00 175.26 174.01 1tum s TYR 73 N 1.17 3.42 0.44 5.30 5.04 -1.21 -4.93 117.35 126.58 1tum s TYR 73 Ca 0.23 1.66 0.06 0.00 -2.44 0.00 0.00 57.07 56.58 1tum s TYR 73 Cb -0.06 -2.88 -0.04 0.00 0.35 0.00 0.00 41.96 39.33 1tum s TYR 73 CO -0.07 -0.03 0.17 -2.00 -1.34 0.00 0.00 175.55 172.28 1tum s GLU 74 N -2.85 2.20 0.25 4.97 2.12 -1.26 -2.91 118.70 121.22 1tum s GLU 74 Ca 0.59 -1.94 0.04 0.00 0.36 0.00 0.00 54.97 54.01 1tum s GLU 74 Cb -0.12 -1.92 -0.01 0.00 0.26 0.00 0.00 34.13 32.34 1tum s GLU 74 CO 0.16 -0.19 0.25 0.34 -0.54 0.00 0.00 175.26 175.28 1tum n PHE 75 N -1.28 -0.76 0.17 5.30 7.35 -1.12 -4.96 117.46 122.17 1tum n PHE 75 Ca -0.03 -1.97 0.16 0.00 -0.76 0.00 0.00 57.45 54.85 1tum n PHE 75 Cb 0.65 0.27 0.75 0.00 0.35 0.00 0.00 39.48 41.50 1tum n PHE 75 CO 0.00 0.00 0.00 -1.35 -0.76 0.00 0.00 176.76 174.65 1tum h PRO 76 N 0.00 0.00 0.00 -7.13 0.11 -2.04 -3.33 132.00 119.61 1tum h PRO 76 Ca -0.18 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.85 1tum h PRO 76 Cb 0.88 0.00 -0.07 0.00 0.11 0.00 0.00 31.00 31.92 1tum h PRO 76 CO 0.26 0.00 -0.14 -0.40 -0.21 0.00 0.00 178.00 177.51 1tum n ASP 77 N -4.14 -0.66 -3.59 -2.05 5.68 -1.26 -5.06 116.55 105.47 1tum n ASP 77 Ca 0.03 -1.40 -0.29 0.00 -0.50 0.00 0.00 54.79 52.62 1tum n ASP 77 Cb 0.33 0.28 -0.14 0.00 -1.14 0.00 0.00 41.12 40.45 1tum n ASP 77 CO 0.00 0.00 0.00 -0.60 -1.33 0.00 0.00 177.20 175.27 1tum s ARG 78 N 0.04 0.54 -0.32 0.11 6.06 -1.25 -1.61 118.95 122.52 1tum s ARG 78 Ca 0.03 -1.03 -0.27 0.00 -2.50 0.00 0.00 55.73 51.96 1tum s ARG 78 Cb 0.15 -1.55 0.01 0.00 0.06 0.00 0.00 34.95 33.62 1tum s ARG 78 CO -0.04 -1.07 0.99 -1.01 -2.50 0.00 0.00 175.30 171.66 1tum s HIS 79 N 1.53 3.16 0.03 5.12 3.76 -1.08 -2.78 115.29 125.03 1tum s HIS 79 Ca 0.12 1.06 0.07 0.00 -0.15 0.00 0.00 55.06 56.16 1tum s HIS 79 Cb -0.19 -3.56 -0.03 0.00 1.11 0.00 0.00 32.58 29.91 1tum s HIS 79 CO -0.21 -0.72 -0.17 0.42 -0.85 0.00 0.00 174.74 173.22 1tum s ILE 80 N 3.45 2.87 0.01 0.60 1.09 -1.14 -1.82 121.20 126.25 1tum s ILE 80 Ca 0.41 -1.13 0.04 0.00 -1.10 0.00 0.00 60.65 58.88 1tum s ILE 80 Cb -0.13 -2.21 -0.01 0.00 -1.06 0.00 0.00 42.46 39.05 1tum s ILE 80 CO 0.15 0.36 -0.13 -0.89 -0.10 0.00 0.00 174.94 174.32 1tum s THR 81 N -0.92 1.06 -0.59 2.92 2.01 -0.28 -3.31 115.64 116.54 1tum s THR 81 Ca 0.15 -0.73 0.04 0.00 0.31 0.00 0.00 61.69 61.46 1tum s THR 81 Cb -0.11 -0.92 0.17 0.00 0.01 0.00 0.00 72.50 71.65 1tum s THR 81 CO 0.05 0.18 0.42 -0.22 -0.69 0.00 0.00 174.62 174.36 1tum s LEU 82 N -0.64 3.52 -0.38 4.42 2.96 -1.14 0.69 118.68 128.12 1tum s LEU 82 Ca 0.04 -3.51 -0.34 0.00 -0.22 0.00 0.00 54.13 50.10 1tum s LEU 82 Cb -0.06 -1.19 -0.11 0.00 0.50 0.00 0.00 46.19 45.33 1tum s LEU 82 CO 0.00 -0.13 2.23 0.79 -1.32 0.00 0.00 176.35 177.93 1tum n TRP 83 N 2.37 1.56 -2.26 5.38 7.02 0.13 -4.05 117.44 127.60 1tum n TRP 83 Ca 0.22 0.25 -0.42 0.00 -1.02 0.00 0.00 57.50 56.52 1tum n TRP 83 Cb 0.39 -2.54 0.00 0.00 -2.42 0.00 0.00 31.31 26.74 1tum n TRP 83 CO 0.00 0.00 0.00 1.19 -2.02 0.00 0.00 177.69 176.86 1tum n PHE 84 N 10.39 3.21 -2.10 -5.99 3.01 -1.26 -1.79 117.46 122.93 1tum n PHE 84 Ca 0.41 -2.86 -0.29 0.00 1.01 0.00 0.00 57.45 55.73 1tum n PHE 84 Cb 0.25 -2.09 -0.05 0.00 -0.01 0.00 0.00 39.48 37.58 1tum n PHE 84 CO 0.00 0.00 0.00 -1.58 1.01 0.00 0.00 176.76 176.19 1tum s TRP 85 N 1.06 1.96 -0.02 1.38 0.52 -1.25 -4.31 118.94 118.28 1tum s TRP 85 Ca 0.41 0.39 -0.30 0.00 0.02 0.00 0.00 56.10 56.62 1tum s TRP 85 Cb 0.10 -4.07 -0.05 0.00 -1.15 0.00 0.00 33.47 28.30 1tum s TRP 85 CO -0.01 -1.42 1.35 -0.51 0.02 0.00 0.00 176.95 176.38 1tum s LEU 86 N 10.25 4.30 0.00 2.99 2.01 0.84 -3.53 118.68 135.55 1tum s LEU 86 Ca 0.68 2.03 0.03 0.00 0.01 0.00 0.00 54.13 56.88 1tum s LEU 86 Cb -0.02 -3.56 0.03 0.00 0.01 0.00 0.00 46.19 42.65 1tum s LEU 86 CO 0.08 -0.69 0.27 1.33 1.01 0.00 0.00 176.35 178.34 1tum n VAL 87 N 4.69 0.00 -1.80 -1.59 0.24 -0.74 -0.27 118.33 118.86 1tum n VAL 87 Ca 0.13 -1.94 0.00 0.00 -2.04 0.00 0.00 64.34 60.49 1tum n VAL 87 Cb 0.44 0.04 0.00 0.00 -1.47 0.00 0.00 33.84 32.85 1tum n VAL 87 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 1tum n GLU 88 N -1.49 0.00 -2.89 7.34 1.02 -1.10 -2.82 120.64 120.70 1tum n GLU 88 Ca -0.06 -0.06 -0.13 0.00 -0.02 0.00 0.00 57.16 56.89 1tum n GLU 88 Cb 0.55 -0.10 0.03 0.00 -0.02 0.00 0.00 31.44 31.90 1tum n GLU 88 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 1tum n ARG 89 N 0.00 0.89 -1.57 3.49 -4.01 -1.26 -4.62 116.66 109.58 1tum n ARG 89 Ca 0.00 -2.34 -0.31 0.00 -1.04 0.00 0.00 57.85 54.16 1tum n ARG 89 Cb 0.41 -1.32 0.05 0.00 -3.04 0.00 0.00 32.46 28.56 1tum n ARG 89 CO 0.00 0.00 0.00 1.67 -3.04 0.00 0.00 177.63 176.26 1tum s TRP 90 N -0.33 3.00 0.21 2.89 -2.14 -1.26 -1.51 118.94 119.81 1tum s TRP 90 Ca 0.30 1.46 -0.30 0.00 2.66 0.00 0.00 56.10 60.22 1tum s TRP 90 Cb 0.26 -2.93 -0.08 0.00 -3.10 0.00 0.00 33.47 27.63 1tum s TRP 90 CO -0.12 -1.32 1.01 -2.00 -2.66 0.00 0.00 176.95 171.85 1tum s GLU 91 N -4.90 4.73 0.00 3.25 2.12 -1.26 -4.64 118.70 118.00 1tum s GLU 91 Ca 0.59 1.59 0.00 0.00 0.36 0.00 0.00 54.97 57.51 1tum s GLU 91 Cb -0.15 -3.28 0.00 0.00 0.26 0.00 0.00 34.13 30.96 1tum s GLU 91 CO 0.53 0.31 0.00 0.41 -0.54 0.00 0.00 175.26 175.97 1tum n GLY 92 N 1.69 0.05 3.90 -1.50 0.00 -1.26 -4.26 105.19 103.82 1tum n GLY 92 Ca -0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 1tum n GLY 92 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1tum s GLU 93 N 0.00 3.59 0.00 1.61 1.03 -1.26 -5.09 118.70 118.58 1tum s GLU 93 Ca 0.00 0.18 0.00 0.00 0.03 0.00 0.00 54.97 55.18 1tum s GLU 93 Cb 0.00 -2.44 0.00 0.00 -0.80 0.00 0.00 34.13 30.89 1tum s GLU 93 CO 0.00 -0.09 0.00 -0.35 -1.33 0.00 0.00 175.26 173.49 1tum n PRO 94 N -1.87 1.51 -3.19 -4.83 -0.04 -1.26 -4.83 135.00 120.50 1tum n PRO 94 Ca 0.00 0.00 0.04 0.00 -0.04 0.00 0.00 63.50 63.50 1tum n PRO 94 Cb 0.55 0.00 -0.04 0.00 -0.04 0.00 0.00 33.50 33.97 1tum n PRO 94 CO 0.00 0.00 0.00 1.67 -0.04 0.00 0.00 175.50 177.13 1tum s TRP 95 N 0.00 -0.09 0.00 0.54 1.48 -1.26 -4.60 118.94 115.01 1tum s TRP 95 Ca 0.00 0.15 0.00 0.00 -1.06 0.00 0.00 56.10 55.19 1tum s TRP 95 Cb 0.00 0.05 0.00 0.00 -1.16 0.00 0.00 33.47 32.36 1tum s TRP 95 CO 0.00 -0.04 0.00 0.41 -4.06 0.00 0.00 176.95 173.26 1tum n GLY 96 N 4.55 3.37 3.54 3.67 0.00 -1.26 -4.90 105.19 114.16 1tum n GLY 96 Ca -0.07 -0.49 -0.64 0.00 0.00 0.00 0.00 46.02 44.82 1tum n GLY 96 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1tum n LYS 97 N 0.00 0.00 0.00 1.61 -0.00 -1.26 -4.16 118.16 114.35 1tum n LYS 97 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 1tum n LYS 97 Cb 0.00 -1.45 0.00 0.00 -0.00 0.00 0.00 35.03 33.58 1tum n LYS 97 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1tum n GLU 98 N 4.49 3.31 0.29 -1.58 -0.58 -1.26 -4.61 120.64 120.71 1tum n GLU 98 Ca 0.34 0.00 0.13 0.00 -0.42 0.00 0.00 57.16 57.21 1tum n GLU 98 Cb -0.05 0.00 0.69 0.00 -0.57 0.00 0.00 31.44 31.50 1tum n GLU 98 CO 0.00 0.00 0.00 0.78 -0.48 0.00 0.00 177.13 177.43 1tum h GLY 99 N 0.00 0.00 -1.13 0.62 0.00 -1.95 -3.42 103.07 97.19 1tum h GLY 99 Ca 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 47.33 46.86 1tum h GLY 99 CO 0.00 0.00 0.15 -0.86 0.00 0.00 0.00 176.54 175.83 1tum s GLN 100 N -3.89 0.29 -0.01 4.80 -2.07 -1.26 -4.98 119.66 112.54 1tum s GLN 100 Ca -0.03 1.00 -0.19 0.00 -1.82 0.00 0.00 55.36 54.32 1tum s GLN 100 Cb 0.07 -1.68 -0.11 0.00 -1.09 0.00 0.00 33.01 30.20 1tum s GLN 100 CO 0.23 -2.96 0.84 -1.00 -1.32 0.00 0.00 175.29 171.08 1tum h PRO 101 N -2.08 -0.67 -1.52 9.60 0.14 -1.93 -3.46 132.00 132.08 1tum h PRO 101 Ca -0.53 0.05 0.00 0.00 0.14 0.00 0.00 66.00 65.66 1tum h PRO 101 Cb 1.30 0.15 0.00 0.00 0.14 0.00 0.00 31.00 32.59 1tum h PRO 101 CO 0.50 -0.45 -0.19 0.41 0.14 0.00 0.00 178.00 178.41 1tum n GLY 102 N -0.08 -3.95 3.48 1.56 0.00 -1.26 -4.85 105.19 100.09 1tum n GLY 102 Ca -0.09 -0.70 -0.11 0.00 0.00 0.00 0.00 46.02 45.13 1tum n GLY 102 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1tum s GLU 103 N -2.71 0.62 0.14 1.61 -1.05 0.02 -4.80 118.70 112.53 1tum s GLU 103 Ca 0.00 0.94 -0.34 0.00 -0.15 0.00 0.00 54.97 55.43 1tum s GLU 103 Cb 0.00 0.18 -0.16 0.00 -0.44 0.00 0.00 34.13 33.70 1tum s GLU 103 CO 0.00 -0.12 1.11 0.91 0.95 0.00 0.00 175.26 178.11 1tum n TRP 104 N 3.65 1.08 -4.03 4.83 8.01 -1.23 -2.48 117.44 127.28 1tum n TRP 104 Ca -0.18 0.75 -0.33 0.00 -1.31 0.00 0.00 57.50 56.43 1tum n TRP 104 Cb 0.57 -2.23 -0.15 0.00 -2.01 0.00 0.00 31.31 27.49 1tum n TRP 104 CO 0.00 0.00 0.00 1.41 -1.01 0.00 0.00 177.69 178.09 1tum s MET 105 N -0.29 2.65 -1.60 -0.99 1.75 0.27 -4.82 119.30 116.27 1tum s MET 105 Ca 0.76 -1.08 -0.10 0.00 -1.25 0.00 0.00 55.69 54.02 1tum s MET 105 Cb -0.93 -2.86 -0.07 0.00 2.84 0.00 0.00 34.83 33.81 1tum s MET 105 CO 0.53 -0.42 2.87 0.45 -0.65 0.00 0.00 175.02 177.79 1tum n SER 106 N 4.57 8.24 -0.04 1.11 2.88 -1.26 -3.29 113.62 125.83 1tum n SER 106 Ca -0.17 -2.62 -0.15 0.00 -1.33 0.00 0.00 58.87 54.61 1tum n SER 106 Cb 0.46 -1.56 -0.12 0.00 -0.75 0.00 0.00 64.21 62.23 1tum n SER 106 CO 0.00 0.00 0.00 0.25 -1.23 0.00 0.00 175.04 174.06 1tum h LEU 107 N 7.26 0.08 -1.43 2.46 6.46 -1.95 -3.50 115.31 124.69 1tum h LEU 107 Ca 0.84 -0.87 0.00 0.00 -0.12 0.00 0.00 57.88 57.73 1tum h LEU 107 Cb 0.32 -0.03 0.00 0.00 -0.73 0.00 0.00 40.66 40.22 1tum h LEU 107 CO 1.79 0.95 0.00 0.52 -0.62 0.00 0.00 178.44 181.08 1tum n VAL 108 N -4.59 -1.43 -3.17 1.05 0.31 -1.26 -4.86 118.33 104.37 1tum n VAL 108 Ca -0.10 0.00 -0.16 0.00 -0.01 0.00 0.00 64.34 64.07 1tum n VAL 108 Cb 0.48 -1.72 0.02 0.00 -0.91 0.00 0.00 33.84 31.70 1tum n VAL 108 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1tum n GLY 109 N 0.66 -0.84 2.64 2.92 0.00 -1.26 -4.79 105.19 104.51 1tum n GLY 109 Ca 0.00 0.73 -0.32 0.00 0.00 0.00 0.00 46.02 46.42 1tum n GLY 109 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1tum n LEU 110 N 0.38 -4.77 0.00 0.99 4.77 -1.25 -4.89 117.00 112.23 1tum n LEU 110 Ca -0.01 0.13 0.00 0.00 -0.03 0.00 0.00 56.01 56.10 1tum n LEU 110 Cb 0.48 -0.62 0.00 0.00 -2.33 0.00 0.00 43.42 40.95 1tum n LEU 110 CO 0.36 -4.68 0.00 -3.20 -1.33 0.00 0.00 177.39 168.54 1tum n ASN 111 N 3.08 0.01 0.00 -1.43 2.85 -1.26 -3.93 115.26 114.58 1tum n ASN 111 Ca -0.02 -0.21 0.00 0.00 -0.11 0.00 0.00 54.58 54.24 1tum n ASN 111 Cb 0.53 0.05 0.00 0.00 1.24 0.00 0.00 39.78 41.60 1tum n ASN 111 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1tum n ALA 112 N -0.05 0.00 0.30 5.20 0.00 -1.26 -4.58 120.51 120.11 1tum n ALA 112 Ca 0.00 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.62 1tum n ALA 112 Cb 0.04 0.00 0.90 0.00 0.00 0.00 0.00 19.45 20.40 1tum n ALA 112 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1tum h ASP 113 N 0.00 0.00 0.00 0.00 3.58 -1.96 -1.73 116.42 116.31 1tum h ASP 113 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1tum h ASP 113 Cb 0.00 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.05 1tum h ASP 113 CO 0.00 0.03 -1.30 0.47 -2.88 0.00 0.00 179.24 175.56 1tum n ASP 114 N -3.22 1.02 -4.76 2.28 9.92 -1.26 -4.58 116.55 115.95 1tum n ASP 114 Ca -0.01 -0.40 -0.38 0.00 -0.53 0.00 0.00 54.79 53.47 1tum n ASP 114 Cb 0.20 1.41 -0.06 0.00 -0.64 0.00 0.00 41.12 42.03 1tum n ASP 114 CO 0.00 0.00 0.00 -0.36 0.13 0.00 0.00 177.20 176.97 1tum s PHE 115 N -2.85 3.60 0.17 1.24 0.40 -0.65 -2.32 117.98 117.57 1tum s PHE 115 Ca -0.01 0.99 -0.34 0.00 -0.60 0.00 0.00 56.93 56.98 1tum s PHE 115 Cb 0.11 -2.51 -0.14 0.00 0.51 0.00 0.00 43.02 40.99 1tum s PHE 115 CO 0.67 0.32 1.45 -2.30 0.70 0.00 0.00 175.22 176.06 1tum n PRO 116 N 3.03 1.82 0.25 0.24 -0.02 -1.25 -4.80 135.00 134.27 1tum n PRO 116 Ca -0.09 0.66 0.17 0.00 -2.02 0.00 0.00 63.50 62.22 1tum n PRO 116 Cb 0.52 -2.35 0.78 0.00 -0.02 0.00 0.00 33.50 32.43 1tum n PRO 116 CO 0.00 0.00 0.00 -1.35 1.98 0.00 0.00 175.50 176.13 1tum h PRO 117 N 4.99 0.00 -0.96 0.52 0.11 -1.95 -1.72 132.00 133.00 1tum h PRO 117 Ca -0.45 0.00 0.11 0.00 0.11 0.00 0.00 66.00 65.77 1tum h PRO 117 Cb 1.28 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.32 1tum h PRO 117 CO 0.82 0.00 0.61 0.00 -0.21 0.00 0.00 178.00 179.22 1tum h ALA 118 N 1.37 1.59 -0.81 -0.75 0.00 -2.00 -1.29 119.26 117.36 1tum h ALA 118 Ca 0.07 0.01 -0.61 0.00 0.00 0.00 0.00 54.91 54.38 1tum h ALA 118 Cb 0.83 -0.20 -0.23 0.00 0.00 0.00 0.00 17.79 18.18 1tum h ALA 118 CO -0.00 0.19 0.76 0.27 0.00 0.00 0.00 179.25 180.46 1tum n ASN 119 N -4.58 7.19 0.07 0.00 0.23 -0.65 -4.63 115.26 112.90 1tum n ASN 119 Ca 0.18 -3.56 -0.04 0.00 -0.53 0.00 0.00 54.58 50.62 1tum n ASN 119 Cb 0.35 -1.07 0.16 0.00 -2.08 0.00 0.00 39.78 37.14 1tum n ASN 119 CO 0.00 0.00 0.00 -0.33 -0.93 0.00 0.00 177.26 176.00 1tum h GLU 120 N 2.42 0.29 -0.38 -3.83 5.08 -1.41 -2.16 114.58 114.60 1tum h GLU 120 Ca 0.50 -0.16 0.05 0.00 -1.00 0.00 0.00 59.36 58.75 1tum h GLU 120 Cb 0.57 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.78 1tum h GLU 120 CO 1.26 0.72 0.10 -1.35 -1.00 0.00 0.00 179.01 178.74 1tum h PRO 121 N 0.23 0.23 0.04 2.33 0.11 -1.86 0.30 132.00 133.38 1tum h PRO 121 Ca 0.01 -0.01 -0.34 0.00 0.11 0.00 0.00 66.00 65.77 1tum h PRO 121 Cb 0.95 -0.05 -0.05 0.00 0.11 0.00 0.00 31.00 31.96 1tum h PRO 121 CO 0.08 0.15 -1.99 0.28 -0.21 0.00 0.00 178.00 176.31 1tum n VAL 122 N -5.06 1.61 0.29 3.15 0.31 -1.24 -3.78 118.33 113.61 1tum n VAL 122 Ca 0.02 -0.74 0.18 0.00 -0.01 0.00 0.00 64.34 63.79 1tum n VAL 122 Cb 0.16 -1.18 0.84 0.00 -0.91 0.00 0.00 33.84 32.75 1tum n VAL 122 CO 0.00 0.00 0.00 0.40 -1.32 0.00 0.00 176.83 175.91 1tum h ILE 123 N 0.02 0.10 -0.14 2.52 5.03 -1.36 -0.19 117.51 123.50 1tum h ILE 123 Ca -0.40 -0.40 0.04 0.00 -0.12 0.00 0.00 64.86 63.98 1tum h ILE 123 Cb 2.05 1.35 -0.01 0.00 -3.03 0.00 0.00 36.82 37.18 1tum h ILE 123 CO 0.06 0.03 0.10 0.00 -0.68 0.00 0.00 178.15 177.66 1tum h ALA 124 N 1.97 2.08 0.20 1.87 0.00 -0.49 -1.09 119.26 123.80 1tum h ALA 124 Ca -0.00 -0.00 -0.31 0.00 0.00 0.00 0.00 54.91 54.59 1tum h ALA 124 Cb 0.35 0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.17 1tum h ALA 124 CO 0.00 -0.17 -1.41 0.87 0.00 0.00 0.00 179.25 178.54 1tum h LYS 125 N 0.00 0.43 0.00 0.00 1.79 -1.21 -3.18 116.57 114.40 1tum h LYS 125 Ca 0.07 -0.73 -0.03 0.00 -2.18 0.00 0.00 60.65 57.77 1tum h LYS 125 Cb 0.27 0.27 -0.00 0.00 -1.58 0.00 0.00 32.23 31.19 1tum h LYS 125 CO -0.00 1.35 -0.14 -0.07 -1.08 0.00 0.00 179.45 179.51 1tum h LEU 126 N 0.12 0.00 -1.43 2.94 4.07 -1.19 0.72 115.31 120.53 1tum h LEU 126 Ca -0.22 0.00 0.12 0.00 0.08 0.00 0.00 57.88 57.87 1tum h LEU 126 Cb 2.09 0.00 -0.05 0.00 1.08 0.00 0.00 40.66 43.78 1tum h LEU 126 CO 0.24 0.14 0.51 0.11 -1.08 0.00 0.00 178.44 178.37 1tum h LYS 127 N 0.00 0.58 0.00 1.13 1.57 -1.26 0.50 116.57 119.08 1tum h LYS 127 Ca -0.00 -0.03 -0.11 0.00 -1.87 0.00 0.00 60.65 58.63 1tum h LYS 127 Cb 0.40 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.56 1tum h LYS 127 CO 0.02 0.38 -0.80 0.00 -0.57 0.00 0.00 179.45 178.48 1tum h ARG 128 N 0.60 0.00 0.00 3.15 3.08 -1.00 -3.43 114.38 116.77 1tum h ARG 128 Ca 0.38 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.43 1tum h ARG 128 Cb 0.64 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.69 1tum h ARG 128 CO -0.14 0.37 0.00 -0.11 -1.07 0.00 0.00 179.97 179.02